(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione

C25H41NO6S — CID 91460703

IUPAC(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
SMILESCC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C25H41NO6S/c1-8-9-15(2)21(29)16(3)22(30)23(4,5)19(27)13-20(28)26-18-12-17-10-11-25(18,24(17,6)7)14-33(26,31)32/h8-9,15-19,21,27,29H,10-14H2,1-7H3/t15-,16+,17?,18?,19-,21-,25?/m0/s1
InChIKeyYTVQABDNDSRFPB-MZHLKLBESA-N
MW483.67 g/mol
LogP2.91
Rot. Bonds8

About (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione

(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione (PubChem CID 91460703) has the molecular formula C25H41NO6S and a molecular weight of 483.67 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
PubChem CID91460703
Molecular FormulaC25H41NO6S
Molecular Weight483.67 g/mol
Exact Mass483.27
IUPAC Name(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
SMILESCC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C25H41NO6S/c1-8-9-15(2)21(29)16(3)22(30)23(4,5)19(27)13-20(28)26-18-12-17-10-11-25(18,24(17,6)7)14-33(26,31)32/h8-9,15-19,21,27,29H,10-14H2,1-7H3/t15-,16+,17?,18?,19-,21-,25?/m0/s1
InChIKeyYTVQABDNDSRFPB-MZHLKLBESA-N
XLogP2.91
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione?
The IUPAC name of (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione (CID 91460703) is (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione.
What is the SMILES notation for (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione?
The canonical SMILES for (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione is CC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione?
The InChIKey is YTVQABDNDSRFPB-MZHLKLBESA-N. The full InChI is InChI=1S/C25H41NO6S/c1-8-9-15(2)21(29)16(3)22(30)23(4,5)19(27)13-20(28)26-18-12-17-10-11-25(18,24(17,6)7)14-33(26,31)32/h8-9,15-19,21,27,29H,10-14H2,1-7H3/t15-,16+,17?,18?,19-,21-,25?/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione?
(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione has a molecular weight of 483.67 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione is sourced from PubChem (CID 91460703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).